GENERAL INFO
| Title: | /ligand_L/thf/generic/bigbasis Cu_tacn_Ph_Br |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/575511 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover: Gómez-Mudarra, Francisco A.: Aullón, Gabriel |
| Formula: | C12H20BrCuN3 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm cphf - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4848.69923756 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4848.6992376 | Eh |
Spin
S^2
S**2 before annihilation = 0.7533Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.0750 | -11.0714 | 3.6179 | 14.7655 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.6112 | -117.8051 | -117.9668 | 28.7043 | -9.2206 | 8.2649 |
Report data
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